Molecule

ID:31430

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉F₃N₄O
Molecular Mass
270.2105696
Exact Mass
270.07284559
Charge
0
InChI
InChI=1S/C11H9F3N4O/c12-11(13,14)6-2-1-3-7(4-6)17-10(19)8-5-16-18-9(8)15/h1-5H,(H,17,19)(H3,15,16,18)
InChIKey
SJRSJUWOLAGGDE-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cn[nH]c1N)Nc1cccc(c1)C(F)(F)F
Isomeric Smiles
c1(C(=O)Nc2cc(C(F)(F)F)ccc2)c([nH]nc1)N
Calculated Properties
JChem
Acid pKa
8.923028
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
2.156848
LogD (pH = 7.4)
2.1450098
Log P
2.1575282
Molar Refractivity
65.2063
Polarizability
22.167393
Polar Surface Area
83.8
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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